1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane

C29H46O2 — CID 170716937

IUPAC1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane
SMILESCCC.CCCC(CC)C(=O)O.CCCCc1ccccc1CCc1cccc(C)c1
InChIInChI=1S/C19H24.C7H14O2.C3H8/c1-3-4-10-18-11-5-6-12-19(18)14-13-17-9-7-8-16(2)15-17;1-3-5-6(4-2)7(8)9;1-3-2/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3
InChIKeyBPVZOWCBCJSEIZ-UHFFFAOYSA-N
MW426.69 g/mol
LogP8.44
Rot. Bonds10

About 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane

1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane (PubChem CID 170716937) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane.

Molecular Properties

Compound Name1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane
PubChem CID170716937
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane
SMILESCCC.CCCC(CC)C(=O)O.CCCCc1ccccc1CCc1cccc(C)c1
InChIInChI=1S/C19H24.C7H14O2.C3H8/c1-3-4-10-18-11-5-6-12-19(18)14-13-17-9-7-8-16(2)15-17;1-3-5-6(4-2)7(8)9;1-3-2/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3
InChIKeyBPVZOWCBCJSEIZ-UHFFFAOYSA-N
XLogP8.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2-[(3-methylphenyl)methoxy]benzene;(2S)-2-ethylpentanoic acid;propane
CID 170716908
2-ethylhexanoic acid;toluene
CID 67379128
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
2-methyl-4-(3-methylphenyl)butanoic acid
CID 79002257
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
2-amino-5-(3-methylphenyl)pentanoic acid
CID 69496067
1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
2-fluoro-4-(3-methylphenyl)butanoic acid
CID 84720725
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
6-(3-methylphenyl)hexan-3-ol
CID 64513249
2-[(3-methylphenyl)methylsulfinyl]hexanoic acid
CID 113373680

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane?
The IUPAC name of 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane (CID 170716937) is 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane.
What is the SMILES notation for 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane?
The canonical SMILES for 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane is CCC.CCCC(CC)C(=O)O.CCCCc1ccccc1CCc1cccc(C)c1.
What is the InChIKey of 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane?
The InChIKey is BPVZOWCBCJSEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24.C7H14O2.C3H8/c1-3-4-10-18-11-5-6-12-19(18)14-13-17-9-7-8-16(2)15-17;1-3-5-6(4-2)7(8)9;1-3-2/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3;6H,3-5H2,1-2H3,(H,8,9);3H2,1-2H3.
What are the key properties of 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane?
1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane has a molecular weight of 426.69 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane is sourced from PubChem (CID 170716937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).